CID 164948526

C353H305F9N28O22S34 — CID 164948526

IUPAC—
SMILESCC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)sc1-3.CCN1C(=O)/C(=C/c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=C3\SC(=S)N(CC)C3=O)sc2-4)SC1=S.O=C1C(=Nc2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(N=C3C(=O)C5CCCCC5C3=O)sc2-4)C(=O)C2CCCCC12.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.[C-]#[N+]/C(C#N)=C\c1cc(OC)c(-c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(-c3sc(/C=C(\C#N)[N+]#[C-])cc3OC)sc2-4)s1.[C-]#[N+]/C(C#N)=C\c1cc(OCC)c(-c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(-c3sc(/C=C(\C#N)[N+]#[C-])cc3OCCC)sc2-4)s1.[C-]#[N+]/C(C#N)=c1\s/c(=C\c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=c3\s/c(=C(\C#N)[N+]#[C-])n(CC)c3=O)sc2-4)c(=O)n1CC.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(N=C3C(=O)c5ccccc5/C3=C(/C#N)[N+]#[C-])sc2-4)C(=O)c2ccccc21
InChIInChI=1S/C48H30N6O2S3.C45H38N4O2S5.C44H32O4S3.C42H34N6O2S5.C42H36N4O4S3.C42H32N4O2S5.C42H42N2O4S3.C36H34N2O2S7.3C2H3F3.3C2H6/c1-51-31(23-49)35-25-13-5-7-15-27(25)41(55)39(35)53-33-21-29-43(57-33)45-37(47(29)17-9-3-10-18-47)38-46(59-45)44-30(48(38)19-11-4-12-20-48)22-34(58-44)54-40-36(32(24-50)52-2)26-14-6-8-16-28(26)42(40)56;1-5-17-51-33-21-29(19-27(25-47)49-4)53-41(33)35-23-31-39(55-35)43-37(45(31)15-11-8-12-16-45)36-42(56-43)38-30(44(36)13-9-7-10-14-44)22-34(54-38)40-32(50-6-2)20-28(52-40)18-26(24-46)48-3;45-35-27-13-5-3-11-25(27)29(37(35)47)19-23-21-31-39(49-23)41-33(43(31)15-7-1-8-16-43)34-42(51-41)40-32(44(34)17-9-2-10-18-44)22-24(50-40)20-30-26-12-4-6-14-28(26)36(46)38(30)48;1-5-47-37(49)29(53-39(47)27(21-43)45-3)19-23-17-25-33(51-23)35-31(41(25)13-9-7-10-14-41)32-36(55-35)34-26(42(32)15-11-8-12-16-42)18-24(52-34)20-30-38(50)48(6-2)40(54-30)28(22-44)46-4;1-21-25(37(47)45(3)39(49)27(21)19-43)15-23-17-29-33(51-23)35-31(41(29)11-7-5-8-12-41)32-36(53-35)34-30(42(32)13-9-6-10-14-42)18-24(52-34)16-26-22(2)28(20-44)40(50)46(4)38(26)48;1-45-23(21-43)15-25-17-29(47-3)37(49-25)31-19-27-35(51-31)39-33(41(27)11-7-5-8-12-41)34-40(53-39)36-28(42(34)13-9-6-10-14-42)20-32(52-36)38-30(48-4)18-26(50-38)16-24(22-44)46-2;45-33-21-11-3-4-12-22(21)34(46)31(33)43-27-19-25-37(49-27)39-29(41(25)15-7-1-8-16-41)30-40(51-39)38-26(42(30)17-9-2-10-18-42)20-28(50-38)44-32-35(47)23-13-5-6-14-24(23)36(32)48;1-3-37-31(39)23(45-33(37)41)17-19-15-21-27(43-19)29-25(35(21)11-7-5-8-12-35)26-30(47-29)28-22(36(26)13-9-6-10-14-36)16-20(44-28)18-24-32(40)38(4-2)34(42)46-24;3*1-2(3,4)5;3*1-2/h5-8,13-16,21-22H,3-4,9-12,17-20H2;18-23H,5-17H2,1-2H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;17-20H,5-16H2,1-2H3;15-18H,5-14H2,1-4H3;15-20H,5-14H2,3-4H3;19-24H,1-18H2;15-18H,3-14H2,1-2H3;3*1H3;3*1-2H3/b35-31+,36-32?,53-39?,54-40?;26-18-,27-19+;29-19-,30-20-;29-19-,30-20-,39-27-,40-28+;25-15+,26-16+;23-15-,24-16+;;23-17-,24-18-;;;;;;
InChIKeyYJTOIANHEUGYMM-BODGJZIFSA-N
MW6552.76 g/mol
LogP96.75
Rot. Bonds31

About CID 164948526

CID 164948526 (PubChem CID 164948526) has the molecular formula C353H305F9N28O22S34 and a molecular weight of 6552.76 g/mol.

Molecular Properties

Compound NameCID 164948526
PubChem CID164948526
Molecular FormulaC353H305F9N28O22S34
Molecular Weight6552.76 g/mol
Exact Mass6545.40
IUPAC Name—
SMILESCC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)sc1-3.CCN1C(=O)/C(=C/c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=C3\SC(=S)N(CC)C3=O)sc2-4)SC1=S.O=C1C(=Nc2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(N=C3C(=O)C5CCCCC5C3=O)sc2-4)C(=O)C2CCCCC12.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.[C-]#[N+]/C(C#N)=C\c1cc(OC)c(-c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(-c3sc(/C=C(\C#N)[N+]#[C-])cc3OC)sc2-4)s1.[C-]#[N+]/C(C#N)=C\c1cc(OCC)c(-c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(-c3sc(/C=C(\C#N)[N+]#[C-])cc3OCCC)sc2-4)s1.[C-]#[N+]/C(C#N)=c1\s/c(=C\c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=c3\s/c(=C(\C#N)[N+]#[C-])n(CC)c3=O)sc2-4)c(=O)n1CC.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(N=C3C(=O)c5ccccc5/C3=C(/C#N)[N+]#[C-])sc2-4)C(=O)c2ccccc21
InChIInChI=1S/C48H30N6O2S3.C45H38N4O2S5.C44H32O4S3.C42H34N6O2S5.C42H36N4O4S3.C42H32N4O2S5.C42H42N2O4S3.C36H34N2O2S7.3C2H3F3.3C2H6/c1-51-31(23-49)35-25-13-5-7-15-27(25)41(55)39(35)53-33-21-29-43(57-33)45-37(47(29)17-9-3-10-18-47)38-46(59-45)44-30(48(38)19-11-4-12-20-48)22-34(58-44)54-40-36(32(24-50)52-2)26-14-6-8-16-28(26)42(40)56;1-5-17-51-33-21-29(19-27(25-47)49-4)53-41(33)35-23-31-39(55-35)43-37(45(31)15-11-8-12-16-45)36-42(56-43)38-30(44(36)13-9-7-10-14-44)22-34(54-38)40-32(50-6-2)20-28(52-40)18-26(24-46)48-3;45-35-27-13-5-3-11-25(27)29(37(35)47)19-23-21-31-39(49-23)41-33(43(31)15-7-1-8-16-43)34-42(51-41)40-32(44(34)17-9-2-10-18-44)22-24(50-40)20-30-26-12-4-6-14-28(26)36(46)38(30)48;1-5-47-37(49)29(53-39(47)27(21-43)45-3)19-23-17-25-33(51-23)35-31(41(25)13-9-7-10-14-41)32-36(55-35)34-26(42(32)15-11-8-12-16-42)18-24(52-34)20-30-38(50)48(6-2)40(54-30)28(22-44)46-4;1-21-25(37(47)45(3)39(49)27(21)19-43)15-23-17-29-33(51-23)35-31(41(29)11-7-5-8-12-41)32-36(53-35)34-30(42(32)13-9-6-10-14-42)18-24(52-34)16-26-22(2)28(20-44)40(50)46(4)38(26)48;1-45-23(21-43)15-25-17-29(47-3)37(49-25)31-19-27-35(51-31)39-33(41(27)11-7-5-8-12-41)34-40(53-39)36-28(42(34)13-9-6-10-14-42)20-32(52-36)38-30(48-4)18-26(50-38)16-24(22-44)46-2;45-33-21-11-3-4-12-22(21)34(46)31(33)43-27-19-25-37(49-27)39-29(41(25)15-7-1-8-16-41)30-40(51-39)38-26(42(30)17-9-2-10-18-42)20-28(50-38)44-32-35(47)23-13-5-6-14-24(23)36(32)48;1-3-37-31(39)23(45-33(37)41)17-19-15-21-27(43-19)29-25(35(21)11-7-5-8-12-35)26-30(47-29)28-22(36(26)13-9-6-10-14-36)16-20(44-28)18-24-32(40)38(4-2)34(42)46-24;3*1-2(3,4)5;3*1-2/h5-8,13-16,21-22H,3-4,9-12,17-20H2;18-23H,5-17H2,1-2H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;17-20H,5-16H2,1-2H3;15-18H,5-14H2,1-4H3;15-20H,5-14H2,3-4H3;19-24H,1-18H2;15-18H,3-14H2,1-2H3;3*1H3;3*1-2H3/b35-31+,36-32?,53-39?,54-40?;26-18-,27-19+;29-19-,30-20-;29-19-,30-20-,39-27-,40-28+;25-15+,26-16+;23-15-,24-16+;;23-17-,24-18-;;;;;;
InChIKeyYJTOIANHEUGYMM-BODGJZIFSA-N
XLogP96.75
TPSA689.22 Ų
H-Bond Donors
H-Bond Acceptors72
Rotatable Bonds31
Heavy Atoms446
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006552.76
LogP ≤ 596.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1072

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 164948526?
The IUPAC name of CID 164948526 (CID 164948526) is not available.
What is the SMILES notation for CID 164948526?
The canonical SMILES for CID 164948526 is CC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)sc1-3.CCN1C(=O)/C(=C/c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=C3\SC(=S)N(CC)C3=O)sc2-4)SC1=S.O=C1C(=Nc2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(N=C3C(=O)C5CCCCC5C3=O)sc2-4)C(=O)C2CCCCC12.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.[C-]#[N+]/C(C#N)=C\c1cc(OC)c(-c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(-c3sc(/C=C(\C#N)[N+]#[C-])cc3OC)sc2-4)s1.[C-]#[N+]/C(C#N)=C\c1cc(OCC)c(-c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(-c3sc(/C=C(\C#N)[N+]#[C-])cc3OCCC)sc2-4)s1.[C-]#[N+]/C(C#N)=c1\s/c(=C\c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=c3\s/c(=C(\C#N)[N+]#[C-])n(CC)c3=O)sc2-4)c(=O)n1CC.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(N=C3C(=O)c5ccccc5/C3=C(/C#N)[N+]#[C-])sc2-4)C(=O)c2ccccc21.
What is the InChIKey of CID 164948526?
The InChIKey is YJTOIANHEUGYMM-BODGJZIFSA-N. The full InChI is InChI=1S/C48H30N6O2S3.C45H38N4O2S5.C44H32O4S3.C42H34N6O2S5.C42H36N4O4S3.C42H32N4O2S5.C42H42N2O4S3.C36H34N2O2S7.3C2H3F3.3C2H6/c1-51-31(23-49)35-25-13-5-7-15-27(25)41(55)39(35)53-33-21-29-43(57-33)45-37(47(29)17-9-3-10-18-47)38-46(59-45)44-30(48(38)19-11-4-12-20-48)22-34(58-44)54-40-36(32(24-50)52-2)26-14-6-8-16-28(26)42(40)56;1-5-17-51-33-21-29(19-27(25-47)49-4)53-41(33)35-23-31-39(55-35)43-37(45(31)15-11-8-12-16-45)36-42(56-43)38-30(44(36)13-9-7-10-14-44)22-34(54-38)40-32(50-6-2)20-28(52-40)18-26(24-46)48-3;45-35-27-13-5-3-11-25(27)29(37(35)47)19-23-21-31-39(49-23)41-33(43(31)15-7-1-8-16-43)34-42(51-41)40-32(44(34)17-9-2-10-18-44)22-24(50-40)20-30-26-12-4-6-14-28(26)36(46)38(30)48;1-5-47-37(49)29(53-39(47)27(21-43)45-3)19-23-17-25-33(51-23)35-31(41(25)13-9-7-10-14-41)32-36(55-35)34-26(42(32)15-11-8-12-16-42)18-24(52-34)20-30-38(50)48(6-2)40(54-30)28(22-44)46-4;1-21-25(37(47)45(3)39(49)27(21)19-43)15-23-17-29-33(51-23)35-31(41(29)11-7-5-8-12-41)32-36(53-35)34-30(42(32)13-9-6-10-14-42)18-24(52-34)16-26-22(2)28(20-44)40(50)46(4)38(26)48;1-45-23(21-43)15-25-17-29(47-3)37(49-25)31-19-27-35(51-31)39-33(41(27)11-7-5-8-12-41)34-40(53-39)36-28(42(34)13-9-6-10-14-42)20-32(52-36)38-30(48-4)18-26(50-38)16-24(22-44)46-2;45-33-21-11-3-4-12-22(21)34(46)31(33)43-27-19-25-37(49-27)39-29(41(25)15-7-1-8-16-41)30-40(51-39)38-26(42(30)17-9-2-10-18-42)20-28(50-38)44-32-35(47)23-13-5-6-14-24(23)36(32)48;1-3-37-31(39)23(45-33(37)41)17-19-15-21-27(43-19)29-25(35(21)11-7-5-8-12-35)26-30(47-29)28-22(36(26)13-9-6-10-14-36)16-20(44-28)18-24-32(40)38(4-2)34(42)46-24;3*1-2(3,4)5;3*1-2/h5-8,13-16,21-22H,3-4,9-12,17-20H2;18-23H,5-17H2,1-2H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;17-20H,5-16H2,1-2H3;15-18H,5-14H2,1-4H3;15-20H,5-14H2,3-4H3;19-24H,1-18H2;15-18H,3-14H2,1-2H3;3*1H3;3*1-2H3/b35-31+,36-32?,53-39?,54-40?;26-18-,27-19+;29-19-,30-20-;29-19-,30-20-,39-27-,40-28+;25-15+,26-16+;23-15-,24-16+;;23-17-,24-18-;;;;;;.
What are the key properties of CID 164948526?
CID 164948526 has a molecular weight of 6552.76 g/mol, XLogP of 96.75, 31 rotatable bonds, 0 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164948526 is sourced from PubChem (CID 164948526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).